methyl (1S,4R,5R,6R,7R)-5-acetyloxy-4-methoxybicyclo[4.1.0]hept-2-ene-7-carboxylate

C12H16O5 — CID 132542073

IUPACmethyl (1S,4R,5R,6R,7R)-5-acetyloxy-4-methoxybicyclo[4.1.0]hept-2-ene-7-carboxylate
SMILESCOC(=O)[C@@H]1[C@H]2C=C[C@@H](OC)[C@H](OC(C)=O)[C@H]21
InChIInChI=1S/C12H16O5/c1-6(13)17-11-8(15-2)5-4-7-9(11)10(7)12(14)16-3/h4-5,7-11H,1-3H3/t7-,8+,9+,10+,11-/m0/s1
InChIKeyMOLKEYAHYYIPSF-LXUNUROVSA-N
MW240.25 g/mol
LogP0.54
Rot. Bonds3

About methyl (1S,4R,5R,6R,7R)-5-acetyloxy-4-methoxybicyclo[4.1.0]hept-2-ene-7-carboxylate

methyl (1S,4R,5R,6R,7R)-5-acetyloxy-4-methoxybicyclo[4.1.0]hept-2-ene-7-carboxylate (PubChem CID 132542073) has the molecular formula C12H16O5 and a molecular weight of 240.25 g/mol. Its IUPAC name is methyl (1S,4R,5R,6R,7R)-5-acetyloxy-4-methoxybicyclo[4.1.0]hept-2-ene-7-carboxylate.

Molecular Properties

Compound Namemethyl (1S,4R,5R,6R,7R)-5-acetyloxy-4-methoxybicyclo[4.1.0]hept-2-ene-7-carboxylate
PubChem CID132542073
Molecular FormulaC12H16O5
Molecular Weight240.25 g/mol
Exact Mass240.10
IUPAC Namemethyl (1S,4R,5R,6R,7R)-5-acetyloxy-4-methoxybicyclo[4.1.0]hept-2-ene-7-carboxylate
SMILESCOC(=O)[C@@H]1[C@H]2C=C[C@@H](OC)[C@H](OC(C)=O)[C@H]21
InChIInChI=1S/C12H16O5/c1-6(13)17-11-8(15-2)5-4-7-9(11)10(7)12(14)16-3/h4-5,7-11H,1-3H3/t7-,8+,9+,10+,11-/m0/s1
InChIKeyMOLKEYAHYYIPSF-LXUNUROVSA-N
XLogP0.54
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.25
LogP ≤ 50.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze methyl (1S,4R,5R,6R,7R)-5-acetyloxy-4-methoxybicyclo[4.1.0]hept-2-ene-7-carboxylate with MolForge

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Related Compounds

ethyl (1S,5R,6S)-5-(1-ethylpropoxy)-7-oxabicyclo[4.1.0]hept-3-ene-3-carboxylate
CID 10131259
dimethyl (1R,2R,4S,5S)-3-oxatricyclo[3.2.2.02,4]nona-6,8-diene-6,7-dicarboxylate
CID 12346759
Ethyl 4-acetyloxy-2-methylcyclohex-2-ene-1-carboxylate
CID 16037063
methyl (2'S,5'R)-5'-methoxyspiro[1,3-dioxane-2,7'-bicyclo[4.1.0]hept-3-ene]-2'-carboxylate
CID 134897786
methyl 2-[(1R,5R)-5-acetyloxycyclohex-3-en-1-yl]acetate
CID 135045397
methyl (3R,4S,5R)-3-acetyloxy-5-[(3S)-3-methylpentanoyl]oxy-4-propanoyloxycyclohexene-1-carboxylate
CID 162928234
[(1R,2E,4S,6Z,9Z)-1-acetyloxy-1-[(1S,2S)-2-[(2R)-6-oxooxan-2-yl]cyclopropyl]dodeca-2,6,9-trien-4-yl] acetate
CID 10454721
[(1S,2E,4S,6Z,9Z)-1-acetyloxy-1-[(1S,2S)-2-[(2R)-6-oxooxan-2-yl]cyclopropyl]dodeca-2,6,9-trien-4-yl] acetate
CID 10454722
Dwhlfwanrucigr-uhfffaoysa-
CID 12346758
(1R,5R,6R)-rel-5-(1-Ethylpropoxy)-7-oxabicyclo[4.1.0]hept-3-ene-3-carboxylic Acid Ethyl Ester
CID 12016167
Methyl 5-prop-2-enoxy-7-oxabicyclo[4.1.0]hept-3-ene-3-carboxylate
CID 20651729
Ethyl (3R,4S,5S)-4,5-Epoxy-3-(1-ethylpropoxy)cyclohex-1-ene-1-carboxylate
CID 23565522

Frequently Asked Questions

What is the IUPAC name of methyl (1S,4R,5R,6R,7R)-5-acetyloxy-4-methoxybicyclo[4.1.0]hept-2-ene-7-carboxylate?
The IUPAC name of methyl (1S,4R,5R,6R,7R)-5-acetyloxy-4-methoxybicyclo[4.1.0]hept-2-ene-7-carboxylate (CID 132542073) is methyl (1S,4R,5R,6R,7R)-5-acetyloxy-4-methoxybicyclo[4.1.0]hept-2-ene-7-carboxylate.
What is the SMILES notation for methyl (1S,4R,5R,6R,7R)-5-acetyloxy-4-methoxybicyclo[4.1.0]hept-2-ene-7-carboxylate?
The canonical SMILES for methyl (1S,4R,5R,6R,7R)-5-acetyloxy-4-methoxybicyclo[4.1.0]hept-2-ene-7-carboxylate is COC(=O)[C@@H]1[C@H]2C=C[C@@H](OC)[C@H](OC(C)=O)[C@H]21.
What is the InChIKey of methyl (1S,4R,5R,6R,7R)-5-acetyloxy-4-methoxybicyclo[4.1.0]hept-2-ene-7-carboxylate?
The InChIKey is MOLKEYAHYYIPSF-LXUNUROVSA-N. The full InChI is InChI=1S/C12H16O5/c1-6(13)17-11-8(15-2)5-4-7-9(11)10(7)12(14)16-3/h4-5,7-11H,1-3H3/t7-,8+,9+,10+,11-/m0/s1.
What are the key properties of methyl (1S,4R,5R,6R,7R)-5-acetyloxy-4-methoxybicyclo[4.1.0]hept-2-ene-7-carboxylate?
methyl (1S,4R,5R,6R,7R)-5-acetyloxy-4-methoxybicyclo[4.1.0]hept-2-ene-7-carboxylate has a molecular weight of 240.25 g/mol, XLogP of 0.54, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1S,4R,5R,6R,7R)-5-acetyloxy-4-methoxybicyclo[4.1.0]hept-2-ene-7-carboxylate is sourced from PubChem (CID 132542073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).